Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.381829 ± 0.0186 eV/atom
36.8409 ± 1.79 kJ/mol of atoms
|
0.000125592 ± 6.44e-06
eV/(atom K)
12.1178 ± 0.621 J/(mol of atoms K)
|
| PBE |
0.366439 ± 0.0156 eV/atom
35.356 ± 1.5 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
12.1178 ± 0.621 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.381829 ± 0.0186 eV/atom
36.8409 ± 1.79 kJ/mol of atoms
|
0.000125592 ± 6.44e-06
eV/(atom K)
12.1178 ± 0.621 J/(mol of atoms K)
|
| R2SCAN |
0.395262 ± 0.0166 eV/atom
38.137 ± 1.61 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
12.1178 ± 0.621 J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
28.3878 J/(mol of atoms K)
0.000294218 eV/(atom K)
|
29.7808 J/(mol of atoms K)
0.000308656 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
28.3878 J/(mol of atoms K)
0.000294218 eV/(atom K)
|
29.7808 J/(mol of atoms K)
0.000308656 eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 19.065 ± 0.0608 | 20.0675 ± 0.0912 | 1.00251 ± 0.101 |
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 -0.0000000000000000 13.097184785060000
0.0000000000000000 -13.097184785060000 3.2742961962649999
13.097184785060000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.097 13.500 13.097 90.000 90.000 75.964
In UNIT-cell, number of atoms: 8 24 total: 32
Inverse Matrix is:
-0.0000000000000000 0.0000000000000000 7.6352286114242135E-002
1.9088071528560534E-002 -7.6352286114242135E-002 0.0000000000000000
7.6352286114242135E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 96 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [32, 96]
solid atom IDs: 1:128
liquid atom IDs: 129:256
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -6912.5119
Pressure trial 2: scale=0.995
Pressure = 16397.98246
Pressure trial 3: scale=0.9974999999999999
Pressure = 4589.65415
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9974999999999999
Pressure = 23390.3489
Pressure trial 2: scale=1.0074999999999998
Pressure = -26485.7987
Pressure trial 3: scale=1.0025
Pressure = -2223.53069
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0025
Pressure = 23176.51847
Pressure trial 2: scale=1.0125
Pressure = -25840.4956
Pressure trial 3: scale=1.0075
Pressure = -1887.724324
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0075
Pressure = 47302.41
Pressure trial 2: scale=1.0175
Pressure = -96.46818
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.1395473357934
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0175
Pressure = 35364.49963
Pressure trial 2: scale=1.0275
Pressure = -2529.586678
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9730.0885364742207
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0275
Pressure = 23073.3242
Pressure trial 2: scale=1.0375
Pressure = -14424.215119
Pressure trial 3: scale=1.0325000000000002
Pressure = 4210.30517
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14263.605058115012
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0275
Pressure = 7842.10203
Pressure trial 2: scale=1.0375
Pressure = -27374.06864
Pressure trial 3: scale=1.0325000000000002
Pressure = -13327.9849
Pressure trial 4: scale=1.0275000000000003
Pressure = 7254.63438
Pressure trial 5: scale=1.0300000000000002
Pressure = -3756.790488
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14386.232772000216
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0275
Pressure = -4957.65393
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0275
Pressure = -1116.39452
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0275
Pressure = 4709.042006
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0300000000000002
Pressure = 6123.04357
Pressure trial 2: scale=1.0400000000000003
Pressure = -29347.50605
Pressure trial 3: scale=1.0350000000000004
Pressure = -12027.698932
Pressure trial 4: scale=1.0300000000000005
Pressure = 5436.66374
Pressure trial 5: scale=1.0325000000000004
Pressure = -5553.51771
Production: at most 8 blocks of 10000 steps, including the first
= 2889.2136659999996
STD_LMP = 14386.232772000216
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2889.2136659999996
STD_LMP = 14386.232772000216
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed! Phase: liquid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0325000000000004
Pressure = 1785.6116
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0325000000000004
Pressure = -1163.386285
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 3200/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3136.8747742806413 296.04754720460636
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0.5 3.5 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0325000000000002
Pressure = 9363.30216
Pressure trial 2: scale=1.0425000000000002
Pressure = -19257.716797
Pressure trial 3: scale=1.0375000000000003
Pressure = -5414.57374
Pressure trial 4: scale=1.0325000000000004
Pressure = 7742.61682
Pressure trial 5: scale=1.0350000000000004
Pressure = 2098.930808
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0350000000000004
Pressure = 1959.74749
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0350000000000004
Pressure = 2368.07808
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3081.2716539757143 107.22520115240923
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0.5 3.5 4
3600 0 4 4
current fit
1 3081.2716539757143 107.22520115240923
possibilities:
current fit
0 3081.2716539757143 107.22520115240923
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -11.566221 0.128470 997.782802 17.996963 -1241.719516 0.00000009 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -11.497012 0.190389 1478.690005 18.260199 -8551.052426 0.00000167 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -11.431784 0.258805 2010.050560 18.321903 5464.205423 -0.00000191 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.10720772e-10 Both original halves agree 11100 RESOLVED
2800/1 -11.186508 0.355911 2764.245900 19.091662 -1492.792790 -0.00002238 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -11.256117 0.364735 2832.779535 18.811262 6513.717819 -0.00002384 down 1.41022246e-07 P1 (1) solid solid solid 6.19508483e-08 2.19027689e-07 Both original halves agree 11200 RESOLVED
2800/3 -11.253582 0.365589 2839.409240 18.928867 -4393.052817 -0.00003297 down 0.00000000e+00 P1 (1) solid solid solid 9.79059789e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED
2800/4 -11.236055 0.364997 2834.813540 18.968130 -4010.892201 -0.00003379 down 0.00000000e+00 P1 (1) solid solid solid 1.57620044e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED
3200/1 -10.821997 0.409781 3182.632365 20.363220 -10640.350725 0.00001309 up 5.08790982e-05 P1 (1) liquid liquid liquid 3.79994641e-05 6.04616855e-05 Both original halves agree 11100 RESOLVED
3200/2 -10.851717 0.408763 3174.726865 20.169056 -4038.559929 0.00001305 up 3.18485142e-05 P1 (1) liquid liquid liquid 2.41739946e-05 3.95230337e-05 Both original halves agree 11200 RESOLVED
3200/3 -10.840263 0.409183 3177.989830 20.151826 2018.678785 0.00000006 up 4.70008221e-05 P1 (1) liquid liquid liquid 4.39365080e-05 5.00651362e-05 Both original halves agree 41300 RESOLVED
3200/4 -10.856592 0.407830 3167.479455 20.063878 1063.976980 0.00000002 up 4.13239209e-05 P1 (1) unresolved unresolved unresolved 3.80171182e-05 4.19153609e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000
3600/1 -10.761429 0.465656 3616.600335 20.644463 -14863.142490 0.00001083 up 5.18758259e-05 P1 (1) liquid liquid liquid 5.78221797e-05 4.59294722e-05 Both original halves agree 11100 RESOLVED
3600/2 -10.759939 0.469559 3646.908615 20.646529 -13518.734725 0.00000848 up 6.12909764e-05 P1 (1) liquid liquid liquid 6.07334331e-05 6.18485196e-05 Both original halves agree 11200 RESOLVED
3600/3 -10.794189 0.464270 3605.833980 20.254130 7256.253073 -0.00000121 down 6.45091076e-05 P1 (1) liquid liquid liquid 5.03890983e-05 6.77368814e-05 Both original halves agree 21300 RESOLVED
3600/4 -10.771650 0.467495 3630.878590 20.434434 -854.171774 0.00000001 up 7.01981011e-05 P1 (1) liquid liquid liquid 7.94186603e-05 6.09775418e-05 Both original halves agree 51400 RESOLVED
500/1 -11.623277 0.064554 501.368581 17.811469 1655.266792 0.00000015 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 54
Total wall time = 2:35:25
Total seconds = 9325
Total GPU hours = 2.59
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [32, 96]
solid atom IDs: 1:128
liquid atom IDs: 129:256
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3001.1105727874087 107.67735445488832
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 3 3
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0325000000000004
Pressure = -400.531621
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2996.8673203828853 105.21625975506976
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 4 4
current fit
1 2996.8673203828853 105.21625975506976
possibilities:
current fit
0 2996.8673203828853 105.21625975506976
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
3000, 3000, 4
Adaptive temp step = 100
3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/1, step_param=1000
Pressure trial 1: scale=1.0325000000000004
Pressure = -10646.234084
Pressure trial 2: scale=1.0275000000000005
Pressure = 7220.07625
Pressure trial 3: scale=1.0300000000000005
Pressure = -2231.875978
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/2, step_param=1100
Pressure trial 1: scale=1.0300000000000005
Pressure = -1705.848226
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/3, step_param=1200
Pressure trial 1: scale=1.0300000000000005
Pressure = -2635.367199
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/4, step_param=1300
Pressure trial 1: scale=1.0300000000000005
Pressure = -6921.29169
Pressure trial 2: scale=1.0250000000000006
Pressure = 12055.27902
Pressure trial 3: scale=1.0275000000000005
Pressure = -846.333782
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 8
Adaptive temp step = 100
2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/5, step_param=1400
Pressure trial 1: scale=1.0275
Pressure = -3962.17521
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/6, step_param=1500
Pressure trial 1: scale=1.0275
Pressure = -1468.6622
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/7, step_param=1600
Pressure trial 1: scale=1.0275
Pressure = -7511.41656
Pressure trial 2: scale=1.0225000000000002
Pressure = 15310.28492
Pressure trial 3: scale=1.0250000000000001
Pressure = 6351.519619
Pressure trial 4: scale=1.0275
Pressure = 400.233948
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/8, step_param=1700
Pressure trial 1: scale=1.0275
Pressure = -2790.84232
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3040.2395139724927 48.310932838987107
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 3 1 4
3200 0 4 4
3600 0 4 4
current fit
1 3040.2395139724927 48.310932838987107
possibilities:
current fit
0 3040.2395139724927 48.310932838987107
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -11.566221 0.128470 997.782802 17.996963 -1241.719516 0.00000009 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -11.497012 0.190389 1478.690005 18.260199 -8551.052426 0.00000167 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -11.431784 0.258805 2010.050560 18.321903 5464.205423 -0.00000191 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.10720772e-10 Both original halves agree 11100 RESOLVED
2800/1 -11.186508 0.355911 2764.245900 19.091662 -1492.792790 -0.00002238 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -11.256117 0.364735 2832.779535 18.811262 6513.717819 -0.00002384 down 1.41022246e-07 P1 (1) solid solid solid 6.19508483e-08 2.19027689e-07 Both original halves agree 11200 RESOLVED
2800/3 -11.253582 0.365589 2839.409240 18.928867 -4393.052817 -0.00003297 down 0.00000000e+00 P1 (1) solid solid solid 9.79059789e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED
2800/4 -11.236055 0.364997 2834.813540 18.968130 -4010.892201 -0.00003379 down 0.00000000e+00 P1 (1) solid solid solid 1.57620044e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/5 -11.263223 0.359605 2792.933520 18.734132 12399.455905 -0.00002034 down 2.44325925e-07 P1 (1) solid solid solid 2.37088435e-07 2.40924615e-07 Both original halves agree 11500 RESOLVED
2800/6 -11.207374 0.370177 2875.043870 19.244094 -22135.832585 -0.00003534 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED
2800/7 -11.265326 0.358816 2786.810680 18.739800 11630.712595 -0.00002245 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED
2800/8 -11.268769 0.365330 2837.397450 18.743535 10511.642125 -0.00002899 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11800 RESOLVED
3000/1 -10.888392 0.383042 2974.961125 20.027567 -2716.364288 0.00001008 up 3.85167111e-05 P1 (1) liquid liquid liquid 3.34611467e-05 2.80777024e-05 Both original halves agree 11100 RESOLVED
3000/2 -11.146089 0.384665 2987.564935 19.209112 -2.933198 -0.00002170 down 6.33645337e-07 P1 (1) solid solid solid 0.00000000e+00 1.71309607e-06 Both original halves agree 11200 RESOLVED
3000/3 -11.199955 0.387097 3006.454055 19.021761 3186.730305 -0.00002897 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
3000/4 -11.175553 0.391320 3039.256335 19.237946 -10765.420269 -0.00002916 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
3200/1 -10.821997 0.409781 3182.632365 20.363220 -10640.350725 0.00001309 up 5.08790982e-05 P1 (1) liquid liquid liquid 3.79994641e-05 6.04616855e-05 Both original halves agree 11100 RESOLVED
3200/2 -10.851717 0.408763 3174.726865 20.169056 -4038.559929 0.00001305 up 3.18485142e-05 P1 (1) liquid liquid liquid 2.41739946e-05 3.95230337e-05 Both original halves agree 11200 RESOLVED
3200/3 -10.840263 0.409183 3177.989830 20.151826 2018.678785 0.00000006 up 4.70008221e-05 P1 (1) liquid liquid liquid 4.39365080e-05 5.00651362e-05 Both original halves agree 41300 RESOLVED
3200/4 -10.852383 0.412345 3202.548385 20.088981 613.159355 0.00001737 up 3.68708512e-05 P1 (1) liquid liquid liquid 3.45254201e-05 3.92162824e-05 Both original halves agree 11400 RESOLVED
3600/1 -10.761429 0.465656 3616.600335 20.644463 -14863.142490 0.00001083 up 5.18758259e-05 P1 (1) liquid liquid liquid 5.78221797e-05 4.59294722e-05 Both original halves agree 11100 RESOLVED
3600/2 -10.759939 0.469559 3646.908615 20.646529 -13518.734725 0.00000848 up 6.12909764e-05 P1 (1) liquid liquid liquid 6.07334331e-05 6.18485196e-05 Both original halves agree 11200 RESOLVED
3600/3 -10.794189 0.464270 3605.833980 20.254130 7256.253073 -0.00000121 down 6.45091076e-05 P1 (1) liquid liquid liquid 5.03890983e-05 6.77368814e-05 Both original halves agree 21300 RESOLVED
3600/4 -10.771650 0.467495 3630.878590 20.434434 -854.171774 0.00000001 up 7.01981011e-05 P1 (1) liquid liquid liquid 7.94186603e-05 6.09775418e-05 Both original halves agree 51400 RESOLVED
500/1 -11.623277 0.064554 501.368581 17.811469 1655.266792 0.00000015 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 77
Total wall time = 3:55:29
Total seconds = 14129
Total GPU hours = 3.92
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 16
MT_LMP = 3040.2395139724927
STD_LMP = 48.31093283898711
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.23251428
PBE_energy_eV_per_atom = -11.27287551
N_solid_PBE = 11
SEM_lammps_solid_PBE = 1.32369023e-02 eV/atom
SEM_PBE_solid = 1.22573719e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.85068539
PBE_energy_eV_per_atom = -10.90643689
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 1.30696274e-02 eV/atom
SEM_PBE_liquid = 9.63178901e-03 eV/atom
DH_LMP_raw_PBE = 0.38182888 eV/atom
DH_LMP_PBE = 0.38182888 eV/atom
DH_PBE = 0.36643863 eV/atom
STD_DH_LMP_PBE = 1.86019016e-02 eV/atom
STD_DH_PBE = 1.55889232e-02 eV/atom
COV_DH_PBE_LMP = 2.84933847e-04 (eV/atom)^2
Cp_solid_PBE = 2.94218343e-04 eV/atom/K
Cp_liquid_PBE = 3.08655762e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 305.45 K
DH_raw_PBE = 0.36643863 eV/atom
MT_PBE = 2917.69752465 K
STD_PBE = 55.57703610 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 3040.2395139724927
STD_LMP = 48.31093283898711
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -11.23251428
R2SCAN_energy_eV_per_atom = -42.61488445
N_solid_R2SCAN = 11
SEM_lammps_solid_R2SCAN = 1.32369023e-02 eV/atom
SEM_R2SCAN_solid = 1.33184303e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.85068539
R2SCAN_energy_eV_per_atom = -42.21962247
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 1.30696274e-02 eV/atom
SEM_R2SCAN_liquid = 9.97373238e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.38182888 eV/atom
DH_LMP_R2SCAN = 0.38182888 eV/atom
DH_R2SCAN = 0.39526198 eV/atom
STD_DH_LMP_R2SCAN = 1.86019016e-02 eV/atom
STD_DH_R2SCAN = 1.66389880e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.04322695e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.94218343e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.08655762e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 305.45 K
DH_raw_R2SCAN = 0.39526198 eV/atom
MT_R2SCAN = 3147.19794189 K
STD_R2SCAN = 60.14261298 K
=== DFT corrections end ===
MoTa3 BCC ATAT SQS xTa=0.75 1.0 -3.274296196265 0.000000000000 -6.548592392530 3.274296196265 0.000000000000 -6.548592392530 0.000000000000 -13.097184785060 3.274296196265 Mo Ta 8 24 Direct 0.531250000000 0.031250000000 0.625000000000 0.125000000000 0.125000000000 0.500000000000 0.718750000000 0.218750000000 0.375000000000 0.562500000000 0.562500000000 0.250000000000 0.625000000000 0.625000000000 0.500000000000 0.281250000000 0.781250000000 0.625000000000 0.343750000000 0.843750000000 0.875000000000 0.812500000000 0.812500000000 0.250000000000 0.000000000000 0.000000000000 0.000000000000 0.062500000000 0.062500000000 0.250000000000 0.593750000000 0.093750000000 0.875000000000 0.187500000000 0.187500000000 0.750000000000 0.656250000000 0.156250000000 0.125000000000 0.250000000000 0.250000000000 0.000000000000 0.312500000000 0.312500000000 0.250000000000 0.781250000000 0.281250000000 0.625000000000 0.375000000000 0.375000000000 0.500000000000 0.843750000000 0.343750000000 0.875000000000 0.437500000000 0.437500000000 0.750000000000 0.031250000000 0.531250000000 0.625000000000 0.093750000000 0.593750000000 0.875000000000 0.906250000000 0.406250000000 0.125000000000 0.500000000000 0.500000000000 0.000000000000 0.968750000000 0.468750000000 0.375000000000 0.156250000000 0.656250000000 0.125000000000 0.218750000000 0.718750000000 0.375000000000 0.687500000000 0.687500000000 0.750000000000 0.750000000000 0.750000000000 0.000000000000 0.406250000000 0.906250000000 0.125000000000 0.875000000000 0.875000000000 0.500000000000 0.468750000000 0.968750000000 0.375000000000 0.937500000000 0.937500000000 0.750000000000
No output files have been received yet.